CAS 104-06-3 4'-Formylacetanilide Thiosemicarbazone (HCID 2733749)

기본 정보

CAS: 104-06-3
표준 SMILES: CC(=O)Nc1ccc(C=NNC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-UHFFFAOYSA-N
분자식: C10H12N4OS
평균 분자량: 236.3 g/mol
단동위원소 질량: 236.07318219

이름 및 식별자

우선 이름: 4'-Formylacetanilide Thiosemicarbazone
IUPAC: N-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
현지명: 티아세타존
영어명: THIACETAZONE
분자식: C10H12N4OS
분자량: 236.29

이름 및 동의어

104-06-3RefChem:10690404'-Formylacetanilide ThiosemicarbazoneThiosemicarbazoneMFCD00022157Mirizone neustabN-(4-((2-Carbamothioylhydrazono)methyl)phenyl)acetamide4207RPAcetanilide, 4'-formyl-, thiosemicarbazoneN-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]acetamideN-[4-[(2-Carbamothioylhydrazono)methyl]phenyl]acetamideSCHEMBL42516

이름 더 보기

티아세타존tbiThioacetazoneTB 1Tb IAntibTibonTubinA 4081

N-(4-([2-(Aminocarbothioyl)hydrazono]methyl)phenyl)acetamideAcetamide, N1-(4-([2-(aminocarbothioyl)hydrazono]methyl)phenyl)Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]-4-Acetamidobenzaldehyde thiosemicarbazone;4-Acetamidobenzaldehyde thiosemicarbazoneSRVJKTDHMYAMHA-UHFFFAOYSA-NGEO-000154 -Formylacetanilide thiosemicarbazoneAKOS017263592

데이터베이스 식별자

CAS: 104-06-3
PubChem CID: 2733749
DTXSID: DTXSID2022593
EC Number: 203-170-6

물성

구조 계산 물성

XLogP: 1
극성 표면적: 112 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 285

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.7

물리화학적 성질

녹는점: 225 · 225-230 °C
밀도: 1.2752 · 1.2752 (rough estimate)
굴절률: 1.644 · 1.6440 (estimate)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO에 용해됨
산도 계수 (pKa): 11.35 · 11.35±0.70(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationAcetamide, N-4-(aminothioxomethyl)hydrazonomethylphenyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: AE3850000
독성: LD50 s.c. in mice: 1-2 g/kg (Bavin)
HS 번호: 29309090
risk_code: 22
hazard_code: Xn
safety_code: 36

화학 및 산업

응용 분야

용도Thiacetazone (cas# 104-06-3) is used in combination chemotherapy, in preparation of nucleosides as inhibitors of adenylate-forming enzyme MenE.

상·하류 제품 정보

상류 원료

4-아세트아미도벤즈알데히드

공급사79 곳

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广东泛普生物科技有限公司19513720913

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